Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50241229

Structure

InChI Key IEEFWTULOQFBBV-UHFFFAOYSA-N
Smiles CCCC(C)(C)SC(C)(C)CCC
InChI
InChI=1S/C12H26S/c1-7-9-11(3,4)13-12(5,6)10-8-2/h7-10H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H26S1
Molecular Weight 202.18
AlogP 4.88
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 6.0
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 94246-77-2
NORMAN SUSDAT
PubChem 44151949
ChemSpider 57494023.0